Crystallography Open Database

Information card for entry 2022575

2022574 << 2022575 >> 2022576

Preview

Coordinates	2022575.cif
Structure factors	2022575.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(Ferrocene-1,1'-diyl)bis(bis{2-[(dimethylamino)methyl]phenyl}phosphine selenide)
Formula	C46 H56 Fe N4 P2 Se2
Calculated formula	C46 H56 Fe N4 P2 Se2
SMILES	[cH]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)P(c1c(cccc1)CN(C)C)(c1c(cccc1)CN(C)C)=[Se])P(=[Se])(c1c(cccc1)CN(C)C)c1c(cccc1)CN(C)C
Title of publication	Synthesis, structural, characterization and Hirshfeld analysis of a bisselenide and a zinc complex of a new hemilabile ferrocenylbisphosphane, [Fe{C~5~H~4~P(C~6~H~4~CH~2~NMe~2~-<i>o</i>)~2~}~2~]
Authors of publication	Kunchur, Harish S.; Mondal, Dipanjan; Rao, Sowmya; Mague, Joel T.; Balakrishna, Maravanji S.
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	11
Pages of publication	725 - 733
a	9.244 ± 0.004 Å
b	10.465 ± 0.005 Å
c	10.998 ± 0.005 Å
α	93.969 ± 0.005°
β	97.973 ± 0.005°
γ	94.312 ± 0.005°
Cell volume	1047.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
273082 (current)	2022-02-22	cif/ hkl/ Adding structures of 2022575, 2022576 via cif-deposit CGI script.	2022575.cif 2022575.hkl